[4-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(2H-triazol-4-yl)methanone

C15H18F3N7O — CID 118786610

IUPAC[4-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(2H-triazol-4-yl)methanone
SMILESCC(C)c1cc(C(F)(F)F)nc(N2CCN(C(=O)c3cn[nH]n3)CC2)n1
InChIInChI=1S/C15H18F3N7O/c1-9(2)10-7-12(15(16,17)18)21-14(20-10)25-5-3-24(4-6-25)13(26)11-8-19-23-22-11/h7-9H,3-6H2,1-2H3,(H,19,22,23)
InChIKeyLRXFJFZCBYBROM-UHFFFAOYSA-N
MW369.35 g/mol
LogP1.70
Rot. Bonds3

About [4-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(2H-triazol-4-yl)methanone

[4-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(2H-triazol-4-yl)methanone (PubChem CID 118786610) has the molecular formula C15H18F3N7O and a molecular weight of 369.35 g/mol. Its IUPAC name is [4-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(2H-triazol-4-yl)methanone
PubChem CID118786610
Molecular FormulaC15H18F3N7O
Molecular Weight369.35 g/mol
Exact Mass369.15
IUPAC Name[4-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(2H-triazol-4-yl)methanone
SMILESCC(C)c1cc(C(F)(F)F)nc(N2CCN(C(=O)c3cn[nH]n3)CC2)n1
InChIInChI=1S/C15H18F3N7O/c1-9(2)10-7-12(15(16,17)18)21-14(20-10)25-5-3-24(4-6-25)13(26)11-8-19-23-22-11/h7-9H,3-6H2,1-2H3,(H,19,22,23)
InChIKeyLRXFJFZCBYBROM-UHFFFAOYSA-N
XLogP1.70
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(2H-triazol-4-yl)methanone?
The IUPAC name of [4-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(2H-triazol-4-yl)methanone (CID 118786610) is [4-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(2H-triazol-4-yl)methanone.
What is the SMILES notation for [4-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(2H-triazol-4-yl)methanone?
The canonical SMILES for [4-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(2H-triazol-4-yl)methanone is CC(C)c1cc(C(F)(F)F)nc(N2CCN(C(=O)c3cn[nH]n3)CC2)n1.
What is the InChIKey of [4-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(2H-triazol-4-yl)methanone?
The InChIKey is LRXFJFZCBYBROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N7O/c1-9(2)10-7-12(15(16,17)18)21-14(20-10)25-5-3-24(4-6-25)13(26)11-8-19-23-22-11/h7-9H,3-6H2,1-2H3,(H,19,22,23).
What are the key properties of [4-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(2H-triazol-4-yl)methanone?
[4-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(2H-triazol-4-yl)methanone has a molecular weight of 369.35 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 118786610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).